[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C22H23F4N5O — CID 169104430

IUPAC[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3ncn[nH]3)C2)C1)N1CC2(CC(c3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C22H23F4N5O/c23-17-3-15(22(24,25)26)1-2-16(17)13-4-20(5-13)8-30(9-20)19(32)31-10-21(11-31)6-14(7-21)18-27-12-28-29-18/h1-3,12-14H,4-11H2,(H,27,28,29)
InChIKeyYQPZIQFDAMJREZ-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.14
Rot. Bonds2

About [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104430) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104430
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3ncn[nH]3)C2)C1)N1CC2(CC(c3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C22H23F4N5O/c23-17-3-15(22(24,25)26)1-2-16(17)13-4-20(5-13)8-30(9-20)19(32)31-10-21(11-31)6-14(7-21)18-27-12-28-29-18/h1-3,12-14H,4-11H2,(H,27,28,29)
InChIKeyYQPZIQFDAMJREZ-UHFFFAOYSA-N
XLogP4.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

N-{[1-(2-Fluorophenyl)cyclopentyl]methyl}-4-(4H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 122571908
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083942
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083944
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084049
[6-(3-Cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084053
3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
CID 166084071
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]methanone
CID 166084087
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(5-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084118
[6-[(4-Dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084141
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084155
[6-(5-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 166084186
[3-[4-[5-[(1-methylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084193

Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104430) is [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3ncn[nH]3)C2)C1)N1CC2(CC(c3ccc(C(F)(F)F)cc3F)C2)C1.
What is the InChIKey of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YQPZIQFDAMJREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O/c23-17-3-15(22(24,25)26)1-2-16(17)13-4-20(5-13)8-30(9-20)19(32)31-10-21(11-31)6-14(7-21)18-27-12-28-29-18/h1-3,12-14H,4-11H2,(H,27,28,29).
What are the key properties of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 449.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).